Refactor: Remove global dependence of some functions in DeePKS. (#5778)

* Move cal_o_delta from GlobalC::ld to DeePKS_domain and remove variable o_delta in ld.

* Remove F_delta in ld and lessen the tedious dimension in orbital related variables in DeePKS.

source/Makefile.Objects

@@ -191,7 +191,7 @@ OBJS_CELL=atom_pseudo.o\
 
 OBJS_DEEPKS=LCAO_deepks.o\
         deepks_force.o\
-        LCAO_deepks_odelta.o\
+        deepks_orbital.o\
         LCAO_deepks_io.o\
         LCAO_deepks_mpi.o\
         LCAO_deepks_pdm.o\

source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h

@@ -63,6 +63,7 @@ class Force_LCAO
                 ModuleBase::matrix& svnl_dbeta,
                 ModuleBase::matrix& svl_dphi,
 #ifdef __DEEPKS
+                ModuleBase::matrix& fvnl_dalpha,
                 ModuleBase::matrix& svnl_dalpha,
 #endif
                 typename TGint<T>::type& gint,

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

@@ -80,6 +80,9 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
     ModuleBase::matrix fewalds;
     ModuleBase::matrix fcc;
     ModuleBase::matrix fscc;
+#ifdef __DEEPKS
+    ModuleBase::matrix fvnl_dalpha; // deepks
+#endif
 
     fvl_dphi.create(nat, 3); // must do it now, update it later, noted by zhengdy
 
@@ -93,6 +96,9 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
         fewalds.create(nat, 3);
         fcc.create(nat, 3);
         fscc.create(nat, 3);
+#ifdef __DEEPKS
+        fvnl_dalpha.create(nat, 3); // deepks
+#endif
 
         // calculate basic terms in Force, same method with PW base
         this->calForcePwPart(ucell,
@@ -172,6 +178,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
                         svnl_dbeta,
                         svl_dphi,
 #ifdef __DEEPKS
+                        fvnl_dalpha,
                         svnl_dalpha,
 #endif
                         gint_gamma,
@@ -454,7 +461,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
                 // mohan add 2021-08-04
                 if (PARAM.inp.deepks_scf)
                 {
-                    fcs(iat, i) += GlobalC::ld.F_delta(iat, i);
+                    fcs(iat, i) += fvnl_dalpha(iat, i);
                 }
 #endif
                 // sum total force for correction
@@ -499,7 +506,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
             if (PARAM.inp.deepks_scf)
             {
                 const std::string file_fbase = PARAM.globalv.global_out_dir + "deepks_fbase.npy";
-                LCAO_deepks_io::save_npy_f(fcs - GlobalC::ld.F_delta,
+                LCAO_deepks_io::save_npy_f(fcs - fvnl_dalpha,
                                            file_fbase,
                                            ucell.nat,
                                            GlobalV::MY_RANK); // Ry/Bohr, F_base
@@ -636,8 +643,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
             // caoyu add 2021-06-03
             if (PARAM.inp.deepks_scf)
             {
-                ModuleIO::print_force(GlobalV::ofs_running, ucell, "DeePKS 	FORCE", GlobalC::ld.F_delta, true);
-                // this->print_force("DeePKS 	FORCE", GlobalC::ld.F_delta, 1, ry);
+                ModuleIO::print_force(GlobalV::ofs_running, ucell, "DeePKS 	FORCE", fvnl_dalpha, true);
             }
 #endif
         }
@@ -891,6 +897,7 @@ void Force_Stress_LCAO<double>::integral_part(const bool isGammaOnly,
                                               ModuleBase::matrix& svnl_dbeta,
                                               ModuleBase::matrix& svl_dphi,
 #if __DEEPKS
+                                              ModuleBase::matrix& fvnl_dalpha,
                                               ModuleBase::matrix& svnl_dalpha,
 #endif
                                               Gint_Gamma& gint_gamma, // mohan add 2024-04-01
@@ -917,6 +924,7 @@ void Force_Stress_LCAO<double>::integral_part(const bool isGammaOnly,
                svnl_dbeta,
                svl_dphi,
 #if __DEEPKS
+               fvnl_dalpha,
                svnl_dalpha,
 #endif
                gint_gamma,
@@ -944,6 +952,7 @@ void Force_Stress_LCAO<std::complex<double>>::integral_part(const bool isGammaOn
                                                             ModuleBase::matrix& svnl_dbeta,
                                                             ModuleBase::matrix& svl_dphi,
 #if __DEEPKS
+                                                            ModuleBase::matrix& fvnl_dalpha,
                                                             ModuleBase::matrix& svnl_dalpha,
 #endif
                                                             Gint_Gamma& gint_gamma,
@@ -969,6 +978,7 @@ void Force_Stress_LCAO<std::complex<double>>::integral_part(const bool isGammaOn
                svnl_dbeta,
                svl_dphi,
 #if __DEEPKS
+               fvnl_dalpha,
                svnl_dalpha,
 #endif
                gint_k,

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h

@@ -96,6 +96,7 @@ class Force_Stress_LCAO
                        ModuleBase::matrix& svnl_dbeta,
                        ModuleBase::matrix& svl_dphi,
 #if __DEEPKS
+                       ModuleBase::matrix& fvnl_dalpha,
                        ModuleBase::matrix& svnl_dalpha,
 #endif
                        Gint_Gamma& gint_gamma,

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp

@@ -188,6 +188,7 @@ void Force_LCAO<double>::ftable(const bool isforce,
                                 ModuleBase::matrix& svnl_dbeta,
                                 ModuleBase::matrix& svl_dphi,
 #ifdef __DEEPKS
+                                ModuleBase::matrix& fvnl_dalpha,
                                 ModuleBase::matrix& svnl_dalpha,
 #endif
                                 TGint<double>::type& gint,
@@ -246,15 +247,13 @@ void Force_LCAO<double>::ftable(const bool isforce,
                                    false /*reset dm to gint*/);
 
 #ifdef __DEEPKS
+    const std::vector<std::vector<double>>& dm_gamma = dm->get_DMK_vector();
     if (PARAM.inp.deepks_scf)
     {
-        const std::vector<std::vector<double>>& dm_gamma = dm->get_DMK_vector();
-
         // when deepks_scf is on, the init pdm should be same as the out pdm, so we should not recalculate the pdm
         // GlobalC::ld.cal_projected_DM(dm, ucell, orb, gd);
 
         GlobalC::ld.cal_descriptor(ucell.nat);
-
         GlobalC::ld.cal_gedm(ucell.nat);
 
         const int nks = 1;
@@ -269,40 +268,9 @@ void Force_LCAO<double>::ftable(const bool isforce,
                                            GlobalC::ld.phialpha,
                                            GlobalC::ld.gedm,
                                            GlobalC::ld.inl_index,
-                                           GlobalC::ld.F_delta,
+                                           fvnl_dalpha,
                                            isstress,
                                            svnl_dalpha);
-
-#ifdef __MPI
-        Parallel_Reduce::reduce_all(GlobalC::ld.F_delta.c, GlobalC::ld.F_delta.nr * GlobalC::ld.F_delta.nc);
-
-        if (isstress)
-        {
-            Parallel_Reduce::reduce_pool(svnl_dalpha.c, svnl_dalpha.nr * svnl_dalpha.nc);
-        }
-#endif
-
-        if (PARAM.inp.deepks_out_unittest)
-        {
-            const int nks = 1; // 1 for gamma-only
-            LCAO_deepks_io::print_dm(nks, PARAM.globalv.nlocal, this->ParaV->nrow, dm_gamma);
-
-            GlobalC::ld.check_projected_dm();
-
-            GlobalC::ld.check_descriptor(ucell, PARAM.globalv.global_out_dir);
-
-            GlobalC::ld.check_gedm();
-
-            GlobalC::ld.cal_e_delta_band(dm_gamma, nks);
-
-            std::ofstream ofs("E_delta_bands.dat");
-            ofs << std::setprecision(10) << GlobalC::ld.e_delta_band;
-
-            std::ofstream ofs1("E_delta.dat");
-            ofs1 << std::setprecision(10) << GlobalC::ld.E_delta;
-
-            DeePKS_domain::check_f_delta(ucell.nat, GlobalC::ld.F_delta, svnl_dalpha);
-        }
     }
 #endif
 
@@ -312,14 +280,46 @@ void Force_LCAO<double>::ftable(const bool isforce,
         Parallel_Reduce::reduce_pool(ftvnl_dphi.c, ftvnl_dphi.nr * ftvnl_dphi.nc);
         Parallel_Reduce::reduce_pool(fvnl_dbeta.c, fvnl_dbeta.nr * fvnl_dbeta.nc);
         Parallel_Reduce::reduce_pool(fvl_dphi.c, fvl_dphi.nr * fvl_dphi.nc);
+#ifdef __DEEPKS
+        Parallel_Reduce::reduce_pool(fvnl_dalpha.c, fvnl_dalpha.nr * fvnl_dalpha.nc);
+#endif
     }
     if (isstress)
     {
         Parallel_Reduce::reduce_pool(soverlap.c, soverlap.nr * soverlap.nc);
         Parallel_Reduce::reduce_pool(stvnl_dphi.c, stvnl_dphi.nr * stvnl_dphi.nc);
         Parallel_Reduce::reduce_pool(svnl_dbeta.c, svnl_dbeta.nr * svnl_dbeta.nc);
         Parallel_Reduce::reduce_pool(svl_dphi.c, svl_dphi.nr * svl_dphi.nc);
+#ifdef __DEEPKS
+        Parallel_Reduce::reduce_pool(svnl_dalpha.c, svnl_dalpha.nr * svnl_dalpha.nc);
+#endif
+    }
+
+#ifdef __DEEPKS
+    // It seems these test should not all be here, should be moved in the future
+    // Also, these test are not in multi-k case now
+    if (PARAM.inp.deepks_scf && PARAM.inp.deepks_out_unittest)
+    {
+        const int nks = 1; // 1 for gamma-only
+        LCAO_deepks_io::print_dm(nks, PARAM.globalv.nlocal, this->ParaV->nrow, dm_gamma);
+
+        GlobalC::ld.check_projected_dm();
+
+        GlobalC::ld.check_descriptor(ucell, PARAM.globalv.global_out_dir);
+
+        GlobalC::ld.check_gedm();
+
+        GlobalC::ld.cal_e_delta_band(dm_gamma, nks);
+
+        std::ofstream ofs("E_delta_bands.dat");
+        ofs << std::setprecision(10) << GlobalC::ld.e_delta_band;
+
+        std::ofstream ofs1("E_delta.dat");
+        ofs1 << std::setprecision(10) << GlobalC::ld.E_delta;
+
+        DeePKS_domain::check_f_delta(ucell.nat, fvnl_dalpha, svnl_dalpha);
     }
+#endif
 
     // delete DSloc_x, DSloc_y, DSloc_z
     // delete DHloc_fixed_x, DHloc_fixed_y, DHloc_fixed_z

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp

@@ -282,6 +282,7 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,
                                               ModuleBase::matrix& svnl_dbeta,
                                               ModuleBase::matrix& svl_dphi,
 #ifdef __DEEPKS
+                                              ModuleBase::matrix& fvnl_dalpha,
                                               ModuleBase::matrix& svnl_dalpha,
 #endif
                                               TGint<std::complex<double>>::type& gint,
@@ -363,17 +364,9 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,
                                                          GlobalC::ld.phialpha,
                                                          GlobalC::ld.gedm,
                                                          GlobalC::ld.inl_index,
-                                                         GlobalC::ld.F_delta,
+                                                         fvnl_dalpha,
                                                          isstress,
                                                          svnl_dalpha);
-
-#ifdef __MPI
-        Parallel_Reduce::reduce_all(GlobalC::ld.F_delta.c, GlobalC::ld.F_delta.nr * GlobalC::ld.F_delta.nc);
-        if (isstress)
-        {
-            Parallel_Reduce::reduce_pool(svnl_dalpha.c, svnl_dalpha.nr * svnl_dalpha.nc);
-        }
-#endif
     }
 #endif
 
@@ -386,13 +379,19 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,
         Parallel_Reduce::reduce_pool(ftvnl_dphi.c, ftvnl_dphi.nr * ftvnl_dphi.nc);
         Parallel_Reduce::reduce_pool(fvnl_dbeta.c, fvnl_dbeta.nr * fvnl_dbeta.nc);
         Parallel_Reduce::reduce_pool(fvl_dphi.c, fvl_dphi.nr * fvl_dphi.nc);
+#ifdef __DEEPKS
+        Parallel_Reduce::reduce_pool(fvnl_dalpha.c, fvnl_dalpha.nr * fvnl_dalpha.nc);
+#endif
     }
     if (isstress)
     {
         Parallel_Reduce::reduce_pool(soverlap.c, soverlap.nr * soverlap.nc);
         Parallel_Reduce::reduce_pool(stvnl_dphi.c, stvnl_dphi.nr * stvnl_dphi.nc);
         Parallel_Reduce::reduce_pool(svnl_dbeta.c, svnl_dbeta.nr * svnl_dbeta.nc);
         Parallel_Reduce::reduce_pool(svl_dphi.c, svl_dphi.nr * svl_dphi.nc);
+#ifdef __DEEPKS
+        Parallel_Reduce::reduce_pool(svnl_dalpha.c, svnl_dalpha.nr * svnl_dalpha.nc);
+#endif
     }
 
     ModuleBase::timer::tick("Force_LCAO", "ftable");

source/module_hamilt_lcao/module_deepks/CMakeLists.txt

@@ -2,7 +2,7 @@ if(ENABLE_DEEPKS)
   list(APPEND objects
       LCAO_deepks.cpp
       deepks_force.cpp
-      LCAO_deepks_odelta.cpp
+      deepks_orbital.cpp
       LCAO_deepks_io.cpp
       LCAO_deepks_mpi.cpp
       LCAO_deepks_pdm.cpp

source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp

@@ -332,8 +332,6 @@ void LCAO_Deepks::allocate_V_delta(const int nat, const int nks)
     }
     if (PARAM.inp.cal_force)
     {
-        // init F_delta
-        F_delta.create(nat, 3);
         if (PARAM.inp.deepks_out_labels)
         {
             this->init_gdmx(nat);
@@ -342,34 +340,24 @@ void LCAO_Deepks::allocate_V_delta(const int nat, const int nks)
         // gdmx is used only in calculating gvx
     }
 
-    if (PARAM.inp.deepks_bandgap)
-    {
-        // init o_delta
-        o_delta.create(nks, 1);
-    }
-
     return;
 }
 
 void LCAO_Deepks::init_orbital_pdm_shell(const int nks)
 {
 
-    this->orbital_pdm_shell = new double***[nks];
+    this->orbital_pdm_shell = new double**[nks];
 
     for (int iks = 0; iks < nks; iks++)
     {
-        this->orbital_pdm_shell[iks] = new double**[1];
-        for (int hl = 0; hl < 1; hl++)
+        this->orbital_pdm_shell[iks] = new double*[this->inlmax];
+        for (int inl = 0; inl < this->inlmax; inl++)
         {
-            this->orbital_pdm_shell[iks][hl] = new double*[this->inlmax];
-
-            for (int inl = 0; inl < this->inlmax; inl++)
-            {
-                this->orbital_pdm_shell[iks][hl][inl] = new double[(2 * this->lmaxd + 1) * (2 * this->lmaxd + 1)];
-                ModuleBase::GlobalFunc::ZEROS(orbital_pdm_shell[iks][hl][inl],
-                                              (2 * this->lmaxd + 1) * (2 * this->lmaxd + 1));
-            }
+            this->orbital_pdm_shell[iks][inl] = new double[(2 * this->lmaxd + 1) * (2 * this->lmaxd + 1)];
+            ModuleBase::GlobalFunc::ZEROS(orbital_pdm_shell[iks][inl],
+                                            (2 * this->lmaxd + 1) * (2 * this->lmaxd + 1));
         }
+
     }
 
     return;
@@ -379,13 +367,9 @@ void LCAO_Deepks::del_orbital_pdm_shell(const int nks)
 {
     for (int iks = 0; iks < nks; iks++)
     {
-        for (int hl = 0; hl < 1; hl++)
+        for (int inl = 0; inl < this->inlmax; inl++)
         {
-            for (int inl = 0; inl < this->inlmax; inl++)
-            {
-                delete[] this->orbital_pdm_shell[iks][hl][inl];
-            }
-            delete[] this->orbital_pdm_shell[iks][hl];
+            delete[] this->orbital_pdm_shell[iks][inl];
         }
         delete[] this->orbital_pdm_shell[iks];
     }